N-[2-tert-butyl-5-(1-hydroxyethyl)phenyl]-3-(3-methoxy-2-phenylmethoxyphenyl)octanamide

C34H45NO4 — CID 139706379

IUPACN-[2-tert-butyl-5-(1-hydroxyethyl)phenyl]-3-(3-methoxy-2-phenylmethoxyphenyl)octanamide
SMILESCCCCCC(CC(=O)Nc1cc(C(C)O)ccc1C(C)(C)C)c1cccc(OC)c1OCc1ccccc1
InChIInChI=1S/C34H45NO4/c1-7-8-10-16-27(22-32(37)35-30-21-26(24(2)36)19-20-29(30)34(3,4)5)28-17-13-18-31(38-6)33(28)39-23-25-14-11-9-12-15-25/h9,11-15,17-21,24,27,36H,7-8,10,16,22-23H2,1-6H3,(H,35,37)
InChIKeyBSOPUEFOCKPHIR-UHFFFAOYSA-N
MW531.74 g/mol
LogP8.32
Rot. Bonds13

About N-[2-tert-butyl-5-(1-hydroxyethyl)phenyl]-3-(3-methoxy-2-phenylmethoxyphenyl)octanamide

N-[2-tert-butyl-5-(1-hydroxyethyl)phenyl]-3-(3-methoxy-2-phenylmethoxyphenyl)octanamide (PubChem CID 139706379) has the molecular formula C34H45NO4 and a molecular weight of 531.74 g/mol. Its IUPAC name is N-[2-tert-butyl-5-(1-hydroxyethyl)phenyl]-3-(3-methoxy-2-phenylmethoxyphenyl)octanamide.

Molecular Properties

Compound NameN-[2-tert-butyl-5-(1-hydroxyethyl)phenyl]-3-(3-methoxy-2-phenylmethoxyphenyl)octanamide
PubChem CID139706379
Molecular FormulaC34H45NO4
Molecular Weight531.74 g/mol
Exact Mass531.33
IUPAC NameN-[2-tert-butyl-5-(1-hydroxyethyl)phenyl]-3-(3-methoxy-2-phenylmethoxyphenyl)octanamide
SMILESCCCCCC(CC(=O)Nc1cc(C(C)O)ccc1C(C)(C)C)c1cccc(OC)c1OCc1ccccc1
InChIInChI=1S/C34H45NO4/c1-7-8-10-16-27(22-32(37)35-30-21-26(24(2)36)19-20-29(30)34(3,4)5)28-17-13-18-31(38-6)33(28)39-23-25-14-11-9-12-15-25/h9,11-15,17-21,24,27,36H,7-8,10,16,22-23H2,1-6H3,(H,35,37)
InChIKeyBSOPUEFOCKPHIR-UHFFFAOYSA-N
XLogP8.32
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.74
LogP ≤ 58.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-tert-butyl-5-(hydroxymethyl)phenyl]-3-(3-methoxy-2-phenylmethoxyphenyl)octanamide
CID 139706319
N-[2-tert-butyl-5-(1-hydroxyethyl)phenyl]-3-[3-(2-methoxyethoxymethoxymethyl)phenyl]octanamide
CID 139706230
N-[2-tert-butyl-5-(3-hydroxypropyl)phenyl]-3-(2,3,4-trimethoxyphenyl)octanamide
CID 139684178
methyl 4-tert-butyl-3-[3-(2,3,4-trimethoxyphenyl)octanoylamino]benzoate
CID 139784333
N-[2-tert-butyl-5-(morpholin-4-ylmethyl)phenyl]-3-(2-methoxyphenyl)octanamide
CID 139734028
4-tert-butyl-3-[3-(2-methoxy-3-methylphenyl)octanoylamino]benzamide
CID 139799216
N-(2-tert-butyl-5-formylphenyl)-3-(2,6-dimethoxyphenyl)octanamide
CID 19348775
N-[2-tert-butyl-5-(pyrazol-1-ylmethyl)phenyl]-3-(2-hydroxy-3-methoxyphenyl)octanamide
CID 139684191
N-[2-tert-butyl-5-(pyrazol-1-ylmethyl)phenyl]-3-(2,3,4-trimethoxyphenyl)octanamide
CID 139684200
N-[5-(bromomethyl)-2-tert-butylphenyl]-3-(3,4,5-trimethoxyphenyl)octanamide
CID 19348524
4-[3-[4-tert-butyl-3-[3-(2,3,4-trimethoxyphenyl)octanoylamino]phenyl]propoxy]-4-oxobutanoic acid
CID 139706416
N-[5-(aminomethyl)-2-tert-butylphenyl]-3-(2,4-dimethoxyphenyl)octanamide
CID 19348478

Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-5-(1-hydroxyethyl)phenyl]-3-(3-methoxy-2-phenylmethoxyphenyl)octanamide?
The IUPAC name of N-[2-tert-butyl-5-(1-hydroxyethyl)phenyl]-3-(3-methoxy-2-phenylmethoxyphenyl)octanamide (CID 139706379) is N-[2-tert-butyl-5-(1-hydroxyethyl)phenyl]-3-(3-methoxy-2-phenylmethoxyphenyl)octanamide.
What is the SMILES notation for N-[2-tert-butyl-5-(1-hydroxyethyl)phenyl]-3-(3-methoxy-2-phenylmethoxyphenyl)octanamide?
The canonical SMILES for N-[2-tert-butyl-5-(1-hydroxyethyl)phenyl]-3-(3-methoxy-2-phenylmethoxyphenyl)octanamide is CCCCCC(CC(=O)Nc1cc(C(C)O)ccc1C(C)(C)C)c1cccc(OC)c1OCc1ccccc1.
What is the InChIKey of N-[2-tert-butyl-5-(1-hydroxyethyl)phenyl]-3-(3-methoxy-2-phenylmethoxyphenyl)octanamide?
The InChIKey is BSOPUEFOCKPHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45NO4/c1-7-8-10-16-27(22-32(37)35-30-21-26(24(2)36)19-20-29(30)34(3,4)5)28-17-13-18-31(38-6)33(28)39-23-25-14-11-9-12-15-25/h9,11-15,17-21,24,27,36H,7-8,10,16,22-23H2,1-6H3,(H,35,37).
What are the key properties of N-[2-tert-butyl-5-(1-hydroxyethyl)phenyl]-3-(3-methoxy-2-phenylmethoxyphenyl)octanamide?
N-[2-tert-butyl-5-(1-hydroxyethyl)phenyl]-3-(3-methoxy-2-phenylmethoxyphenyl)octanamide has a molecular weight of 531.74 g/mol, XLogP of 8.32, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-tert-butyl-5-(1-hydroxyethyl)phenyl]-3-(3-methoxy-2-phenylmethoxyphenyl)octanamide is sourced from PubChem (CID 139706379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).